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Pa5Ge5H2

Alexandria ALEX

Alex-ID: agm005659808 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Ge5H2
Alex-ID
agm005659808
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.72
ų
Cell a
3.8866
Å
Cell b
7.3872
Å
Cell c
8.8898
Å
α angle
94.58
°
β angle
77.37
°
γ angle
74.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Ge5H2
Pa
5.00 · 41.7%
Ge
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.3347
eV/atom
Corrected total energy
-81.0757
eV
Raw total energy
-81.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
14.7119
Total magnetisation
0.1469
μB

Additional Information

Prototype ID

A2B5C5_151_spg12

Decomposition

PaGe2 PaGeH Pa5Ge4

Computed at

2023-06-19 01:03:00.606563

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659808).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005659808
data_agm005659808
_cell_length_a     3.88659
_cell_length_b     7.38722
_cell_length_c     8.88978
_cell_angle_alpha  94.58180
_cell_angle_beta   77.37331
_cell_angle_gamma  74.74826
_cell_volume       237.71837
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.40859 0.28193 0.90089 1.00000
  Pa3 Pa 0.31564 0.06832 0.30039 1.00000
  Pa4 Pa 0.68436 0.93168 0.69961 1.00000
  Pa5 Pa 0.59141 0.71807 0.09911 1.00000
  Ge1 Ge 0.93212 0.77091 0.36485 1.00000
  Ge2 Ge 0.25223 0.66454 0.83100 1.00000
  Ge3 Ge 0.74777 0.33546 0.16900 1.00000
  Ge4 Ge 0.06788 0.22909 0.63515 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88486 0.61542 0.61487 1.00000
  H2 H 0.11514 0.38458 0.38513 1.00000
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